(2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone

C31H38ClN3O3 — CID 162009365

IUPAC(2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C)cc3Cl)C[C@H]2CC)c(CNCCO)c1
InChIInChI=1S/C31H38ClN3O3/c1-4-25-21-34(31(37)27-12-10-22(3)18-28(27)32)15-16-35(25)29-13-11-23(19-24(29)20-33-14-17-36)26-8-6-7-9-30(26)38-5-2/h6-13,18-19,25,33,36H,4-5,14-17,20-21H2,1-3H3/t25-/m1/s1
InChIKeyNOCGDHZBVGFAEM-RUZDIDTESA-N
MW536.12 g/mol
LogP5.54
Rot. Bonds10

About (2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone

(2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone (PubChem CID 162009365) has the molecular formula C31H38ClN3O3 and a molecular weight of 536.12 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone
PubChem CID162009365
Molecular FormulaC31H38ClN3O3
Molecular Weight536.12 g/mol
Exact Mass535.26
IUPAC Name(2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone
SMILESCCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C)cc3Cl)C[C@H]2CC)c(CNCCO)c1
InChIInChI=1S/C31H38ClN3O3/c1-4-25-21-34(31(37)27-12-10-22(3)18-28(27)32)15-16-35(25)29-13-11-23(19-24(29)20-33-14-17-36)26-8-6-7-9-30(26)38-5-2/h6-13,18-19,25,33,36H,4-5,14-17,20-21H2,1-3H3/t25-/m1/s1
InChIKeyNOCGDHZBVGFAEM-RUZDIDTESA-N
XLogP5.54
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.12
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)phenyl]methylamino]ethyl 2,2,2-trifluoroacetate
CID 146361532
N-(2-aminoethyl)-2-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361589
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325231
N-(2-aminoethyl)-2-[(2R)-4-[2-[4-(aminomethyl)phenyl]-4-fluorobenzoyl]-2-ethylpiperazin-1-yl]-5-(2-ethoxyphenyl)benzamide
CID 146361597
N-(2-aminoethyl)-6-[(2R)-4-(2,4-dichlorobenzoyl)-2-ethylpiperazin-1-yl]-2-ethoxy-3-phenylbenzamide
CID 175107956
[(3R)-4-[4-(2-ethoxy-3-pyridinyl)-2-[(iodoamino)methyl]phenyl]-3-ethylpiperazin-1-yl]-[6-ethoxy-2-(trifluoromethyl)-3-pyridinyl]methanone
CID 170421844
N-(2-aminoethyl)-5-(2-ethoxy-3-pyridinyl)-2-[(2R)-2-ethyl-4-(2-methoxy-4-methylbenzoyl)piperazin-1-yl]benzamide
CID 146361508
4-[2-(aminomethyl)-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carbaldehyde
CID 170576612
(3R)-4-[2-cyano-4-(2-ethoxyphenyl)phenyl]-3-ethylpiperazine-1-carboxylic acid
CID 170325131
2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(4-ethoxy-3-pyridinyl)benzamide
CID 175102302
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-hydroxyphenyl)benzamide
CID 146361605
N-(2-aminoethyl)-N-[[5-(2-ethoxyphenyl)-2-[(2R)-4-[4-ethoxy-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]phenyl]methyl]-2-nitrobenzenesulfonamide
CID 170325016

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone (CID 162009365) is (2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone is CCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C)cc3Cl)C[C@H]2CC)c(CNCCO)c1.
What is the InChIKey of (2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone?
The InChIKey is NOCGDHZBVGFAEM-RUZDIDTESA-N. The full InChI is InChI=1S/C31H38ClN3O3/c1-4-25-21-34(31(37)27-12-10-22(3)18-28(27)32)15-16-35(25)29-13-11-23(19-24(29)20-33-14-17-36)26-8-6-7-9-30(26)38-5-2/h6-13,18-19,25,33,36H,4-5,14-17,20-21H2,1-3H3/t25-/m1/s1.
What are the key properties of (2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone?
(2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone has a molecular weight of 536.12 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl)-[(3R)-4-[4-(2-ethoxyphenyl)-2-[(2-hydroxyethylamino)methyl]phenyl]-3-ethylpiperazin-1-yl]methanone is sourced from PubChem (CID 162009365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).